Structure of PDB 4ctu Chain A Binding Site BS03

Receptor Information
>4ctu Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDS42
InChIInChI=1S/C23H29N5/c1-15-8-20(27-22(25)10-15)7-6-17-4-3-5-18(12-17)19(14-24)13-21-9-16(2)11-23(26)28-21/h3-5,8-12,19H,6-7,13-14,24H2,1-2H3,(H2,25,27)(H2,26,28)/t19-/m0/s1
InChIKeyZFHITWHLDPDYFG-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1
ACDLabs 12.01n1c(N)cc(cc1CCc2cccc(c2)C(Cc3nc(N)cc(c3)C)CN)C
CACTVS 3.385Cc1cc(N)nc(CCc2cccc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)CN
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)CN
FormulaC23 H29 N5
Name6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000098209387
PDB chain4ctu Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4ctu Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity.
Resolution2.16 Å
Binding residue
(original residue number in PDB)		Q478 P565 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		Q169 P256 V258 F275 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=53nM
BindingDB: Ki=53nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4ctu, PDBe:4ctu, PDBj:4ctu
PDBsum4ctu
PubMed24758147
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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